PubChemLite - (-)-17-(p-methylthio)phenethylmorphinan-3-ol (C25H31NOS)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O

InChI

InChI=1S/C25H31NOS/c1-28-21-9-5-18(6-10-21)11-14-26-15-13-25-12-3-2-4-22(25)24(26)16-19-7-8-20(27)17-23(19)25/h5-10,17,22,24,27H,2-4,11-16H2,1H3/t22-,24+,25+/m0/s1

InChIKey

ZDGVLDKCQRCCKI-ICDZXHCJSA-N

Compound name

(1R,9R,10R)-17-[2-(4-methylsulfanylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	394.21993	193.5
[M+Na]+	416.20187	197.2
[M-H]-	392.20537	197.6
[M+NH4]+	411.24647	207.4
[M+K]+	432.17581	189.7
[M+H-H2O]+	376.20991	183.0
[M+HCOO]-	438.21085	197.8
[M+CH3COO]-	452.22650	200.0
[M+Na-2H]-	414.18732	194.5
[M]+	393.21210	189.3
[M]-	393.21320	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.21993

193.5

[M+Na]+

416.20187

197.2

[M-H]-

392.20537

197.6

[M+NH4]+

411.24647

207.4

[M+K]+

432.17581

189.7

[M+H-H2O]+

376.20991

183.0

[M+HCOO]-

438.21085

197.8

[M+CH3COO]-

452.22650

200.0

[M+Na-2H]-

414.18732

194.5

[M]+

393.21210

189.3

[M]-

393.21320

189.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(-)-17-(p-methylthio)phenethylmorphinan-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe